1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione

C11H9NO4 — CID 151049407

IUPAC1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)C2=COCO2)n1
InChIInChI=1S/C11H9NO4/c1-7-3-2-4-8(12-7)10(13)11(14)9-5-15-6-16-9/h2-5H,6H2,1H3
InChIKeyMDUJIMLGUCEZSJ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.99
Rot. Bonds3

About 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione

1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione (PubChem CID 151049407) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione
PubChem CID151049407
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)C2=COCO2)n1
InChIInChI=1S/C11H9NO4/c1-7-3-2-4-8(12-7)10(13)11(14)9-5-15-6-16-9/h2-5H,6H2,1H3
InChIKeyMDUJIMLGUCEZSJ-UHFFFAOYSA-N
XLogP0.99
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione (CID 151049407) is 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione is Cc1cccc(C(=O)C(=O)C2=COCO2)n1.
What is the InChIKey of 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione?
The InChIKey is MDUJIMLGUCEZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-7-3-2-4-8(12-7)10(13)11(14)9-5-15-6-16-9/h2-5H,6H2,1H3.
What are the key properties of 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione?
1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione has a molecular weight of 219.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxol-4-yl)-2-(6-methyl-2-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 151049407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).